CID 202093

7477-24-9

Structural Information

Molecular Formula
C21H31NO3
SMILES
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C(C2CCC=CC2)O
InChI
InChI=1S/C21H31NO3/c1-3-22(4-2)15-16-25-21(24)19(17-11-7-5-8-12-17)20(23)18-13-9-6-10-14-18/h5-9,11-12,18-20,23H,3-4,10,13-16H2,1-2H3
InChIKey
HRCOKXUTLNEIOQ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-cyclohex-3-en-1-yl-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.2304 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.237676 187.9
[M+Na]+ 368.219618 187.4
[M-H]- 344.223124 192.2
[M+NH4]+ 363.264223 199.6
[M+K]+ 384.193558 185.5
[M+H-H2O]+ 328.227660 178.8
[M+HCOO]- 390.228601 204.8
[M+CH3COO]- 404.244251 216.6
[M+Na-2H]- 366.205066 185.7
[M]+ 345.22985142 186.8
[M]- 345.23094858 186.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.